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47507de276
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libn2p2 uses M_PI which is non-standard and thus requires -std=gnu++11 with newer MinGW
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2021-05-22 16:26:36 -04:00 |
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0737e014f3
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update code owners file
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2021-05-22 13:51:55 -04:00 |
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7a17780a82
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consistently check for newton pair off and align error message rest of LAMMPS
also add checks for required charge property for pair styles with coulomb
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2021-05-22 13:17:58 -04:00 |
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0e1fa44b9d
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fix compilation error on latest intel OpenCL compiler due to missing tagint definition
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2021-05-22 13:16:31 -04:00 |
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6fe5c338a8
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add comments to document USER-HDNNP cmake scripting
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2021-05-22 11:54:35 -04:00 |
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eae4efdbde
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silence PGI compiler warnings
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2021-05-22 11:53:35 -04:00 |
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076412b7ac
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allow compiler specific ar
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2021-05-22 11:35:40 -04:00 |
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8b76f6ac63
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disable debug settings and pass platform "ar" program
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2021-05-22 11:28:06 -04:00 |
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42ef13bc06
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enable C++11 for compiling N2P2 lib with PGI
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2021-05-22 11:19:54 -04:00 |
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14cb45c161
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xcode compiler may be reported as AppleClang instead of Clang
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2021-05-22 10:40:55 -04:00 |
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5e2b97812e
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update sed command for BSD sed which doesn't like multiple -e options
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2021-05-22 10:33:06 -04:00 |
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450503cc42
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pass C++ standard setting flag to N2P2 make (needed for macOS' xcode)
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2021-05-22 10:30:38 -04:00 |
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3083756a64
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include USER-HDNNP in MinGW64 cross-compilation build
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2021-05-22 08:03:29 -04:00 |
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01a94af217
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small doc update / whitespace fix
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2021-05-22 08:01:45 -04:00 |
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95427b1fda
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add support for building with Windows including cross-compilation and MPI-2
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2021-05-22 07:43:54 -04:00 |
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c0b25853cf
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more cmake tweaks
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2021-05-21 17:12:11 -04:00 |
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9f363f219f
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silence compiler warning
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2021-05-21 16:58:01 -04:00 |
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db55531eed
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simplify
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2021-05-21 16:57:44 -04:00 |
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1c4e011926
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plug memory leak
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2021-05-21 16:57:35 -04:00 |
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48169abbe8
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add doi to short citation message
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2021-05-21 16:57:24 -04:00 |
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a9dfecc27f
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regularize automatic download build for n2p2 library with CMake
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2021-05-21 16:16:01 -04:00 |
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10961b8cb6
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update to upstream
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2021-05-21 16:15:31 -04:00 |
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e01502d349
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Finished build doc pages
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2021-05-21 18:18:46 +02:00 |
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a9427f20b2
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Merge pull request #2770 from strlnkv/wall_region_morse_bug_fix
wall/region Morse potential derivative correction
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2021-05-19 20:07:26 -04:00 |
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b2641a4836
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Merge pull request #2775 from akohlmey/tip4p-coulomb-warn
Print warning when a tip4p pair style may cause incorrect results
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2021-05-19 20:06:05 -04:00 |
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5aebbee564
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coordinate -> site
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2021-05-19 19:29:00 -04:00 |
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0b8c82e906
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use correct type for clang-tidy command options
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2021-05-19 17:56:26 -04:00 |
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e584a3b958
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Must use explicit scope on virtual functions when called from constructor
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2021-05-19 16:57:15 -04:00 |
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cfb3efb50f
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add cmake config option to enable clang-tidy with preferred options
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2021-05-19 16:45:43 -04:00 |
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a847a7ee9e
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print warning when a tip4p pair style may cause incorrect results
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2021-05-19 15:33:26 -04:00 |
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fe93603d15
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Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
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2021-05-19 10:59:47 -05:00 |
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8af6e58a7f
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Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)
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2021-05-19 10:56:51 -05:00 |
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a0ca2e2681
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Updated pair style hdnnp docs
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2021-05-19 00:15:25 +02:00 |
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32838fd4b8
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Merge pull request #2773 from dynikon/master
Fix angle_style table doc
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2021-05-18 16:31:15 -04:00 |
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12baec203d
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Merge pull request #2771 from akohlmey/collected-small-changes
CMake and documentation updates for USER-MDI
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2021-05-18 15:07:16 -04:00 |
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5dbf9f754e
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Merge branch 'master' into eam-gpu
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2021-05-18 14:19:39 -04:00 |
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3ccac2d9cc
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Merge pull request #2772 from stanmoore1/bugfix
Fix issues in last patch
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2021-05-18 14:17:45 -04:00 |
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c6991b20ca
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fix angle_table doc
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2021-05-18 13:26:13 +09:00 |
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7ebed94df9
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fix cut-n-paste bug
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2021-05-17 18:14:21 -04:00 |
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fb3fdb43a1
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Tweak ASPHERE examples
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2021-05-17 10:27:57 -06:00 |
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cc99be900a
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Fix memory leak in Kokkos memory grow() function
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2021-05-17 10:13:56 -06:00 |
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2f91b03c50
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Small tweak
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2021-05-17 09:52:50 -06:00 |
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b0be5ea408
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Merge branch 'bugfix' of github.com:stanmoore1/lammps into bugfix
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2021-05-17 09:41:35 -06:00 |
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5271854721
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Fix dellocation issues
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2021-05-17 09:41:14 -06:00 |
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5ad84a0a49
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Fix unitialized variable
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2021-05-17 09:08:59 -06:00 |
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640a46ec3f
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Fix broken examples
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2021-05-17 08:29:54 -06:00 |
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9cf8f96838
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Fixed bug, changed build docs
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2021-05-17 00:39:06 +02:00 |
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31a55f1f76
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-05-16 22:54:29 +02:00 |
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333f0c0c2a
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simplify some more
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2021-05-15 23:01:59 -04:00 |
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266b824b92
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document -mdi command line flag
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2021-05-15 22:30:14 -04:00 |
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